3-(4-bromophenoxy)benzaldehyde;ethane

C17H21BrO2 — CID 143176303

IUPAC3-(4-bromophenoxy)benzaldehyde;ethane
SMILESCC.CC.O=Cc1cccc(Oc2ccc(Br)cc2)c1
InChIInChI=1S/C13H9BrO2.2C2H6/c14-11-4-6-12(7-5-11)16-13-3-1-2-10(8-13)9-15;2*1-2/h1-9H;2*1-2H3
InChIKeyNXLYXXSZBFVTPB-UHFFFAOYSA-N
MW337.26 g/mol
LogP6.11
Rot. Bonds3

About 3-(4-bromophenoxy)benzaldehyde;ethane

3-(4-bromophenoxy)benzaldehyde;ethane (PubChem CID 143176303) has the molecular formula C17H21BrO2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 3-(4-bromophenoxy)benzaldehyde;ethane.

Molecular Properties

Compound Name3-(4-bromophenoxy)benzaldehyde;ethane
PubChem CID143176303
Molecular FormulaC17H21BrO2
Molecular Weight337.26 g/mol
Exact Mass336.07
IUPAC Name3-(4-bromophenoxy)benzaldehyde;ethane
SMILESCC.CC.O=Cc1cccc(Oc2ccc(Br)cc2)c1
InChIInChI=1S/C13H9BrO2.2C2H6/c14-11-4-6-12(7-5-11)16-13-3-1-2-10(8-13)9-15;2*1-2/h1-9H;2*1-2H3
InChIKeyNXLYXXSZBFVTPB-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.26
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenoxy)benzaldehyde
CID 12874363
3-(3,5-dimethoxyphenoxy)benzaldehyde
CID 63944242
4-(3-formylphenoxy)benzonitrile
CID 13238540
3-(4-butan-2-ylphenoxy)benzaldehyde
CID 107665630
3-bromobenzaldehyde;ethane
CID 91121301
3-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]benzaldehyde
CID 85417491
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-butoxybenzaldehyde;ethane
CID 91380350
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
3-[(6-chloro-3-pyridinyl)oxy]benzaldehyde
CID 170946631
3-phenoxybenzaldehyde;(3-phenoxyphenyl)methanol
CID 138731649
3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]benzaldehyde
CID 139770376

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)benzaldehyde;ethane?
The IUPAC name of 3-(4-bromophenoxy)benzaldehyde;ethane (CID 143176303) is 3-(4-bromophenoxy)benzaldehyde;ethane.
What is the SMILES notation for 3-(4-bromophenoxy)benzaldehyde;ethane?
The canonical SMILES for 3-(4-bromophenoxy)benzaldehyde;ethane is CC.CC.O=Cc1cccc(Oc2ccc(Br)cc2)c1.
What is the InChIKey of 3-(4-bromophenoxy)benzaldehyde;ethane?
The InChIKey is NXLYXXSZBFVTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO2.2C2H6/c14-11-4-6-12(7-5-11)16-13-3-1-2-10(8-13)9-15;2*1-2/h1-9H;2*1-2H3.
What are the key properties of 3-(4-bromophenoxy)benzaldehyde;ethane?
3-(4-bromophenoxy)benzaldehyde;ethane has a molecular weight of 337.26 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)benzaldehyde;ethane is sourced from PubChem (CID 143176303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).